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January 28, 2026
C8H7N
Datos Químicos de C8H7N
ID
33621
Molecular Scaffold
dnT@@DjYRlKFIjjjjhRKHRZ@@
Molecular Formula
C8H7N
Elemental Composition %
C: 50%
H: 43.75%
O: 0%
N: 6.25%
Weight
117.151
Programa de Cálculo
G16
SMILES
N#C[C@@]12[C@@H]3[C@@H]4[C@H]2[C@@H]4[C@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H7N/c9-2-8-3-1-4(8)6-5(3)7(6)8/h3-7H,1H2/t3-,4-,5-,6+,7-,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XELFAWSEWFLJFC-FWRBPFIFSA-N